Hi, Ok, here are some first observations...
On Sunday 20 August 2006 22:58, Mir Mohammed Assadullah wrote: > Here are the fragments: > > CRYSTAL1.XML: > > <molecule id="m1"> > <crystal z="4"> > <stm:scalar title="a" errorValue="0.001" > units="angstrom">4.500</stm:scalar> > <stm:scalar title="b" errorValue="0.001" > units="angstrom">4.500</stm:scalar> > <stm:scalar title="c" errorValue="0.001" > units="angstrom">4.500</stm:scalar> > <stm:scalar title="alpha" > units="degrees">90</stm:scalar> > <stm:scalar title="beta" > units="degrees">90</stm:scalar> > <stm:scalar title="gamma" > units="degrees">90</stm:scalar> > <symmetry id="s1" spaceGroup="Fm3m"/> > </crystal> > <atomArray> > <atom id="a1" elementType="Na" formalCharge="1" > xyzFract="0.0 0.0 0.0" xy2="+23.2 -21.0"/> > <atom id="a2" elementType="Cl" formalCharge="-1" > xyzFract="0.5 0.0 0.0"/> > </atomArray> > </molecule> Jmol might not be happy about the namespace prefix yet, but will need to verify that tomorrow. A question: does it show no atoms at all? If it would one Na and one Cl then that would be expected, because Jmol does not 'do' the symmetry yet. > ----------------------- > crystal1.html: > > <cml title="crystal example"> > <molecule id="m1"> > <crystal z="4"> > <scalar title="a" errorValue="0.001" > units="units:angstrom">4.500</scalar> > <scalar title="b" errorValue="0.001" > units="units:angstrom">4.500</scalar> > <scalar title="c" errorValue="0.001" > units="units:angstrom">4.500</scalar> > <scalar title="alpha" > units="units:degree">90</scalar> > <scalar title="beta" > units="units:degree">90</scalar> > <scalar title="gamma" > units="units:degree">90</scalar> > <symmetry id="s1" spaceGroup="Fm3m"/> > </crystal> > <atomArray> > <atom id="a1" elementType="Na" formalCharge="1" > xyzFract="0.0 0.0 0.0" xy2="+23.2 -21.0"/> > <atom id="a2" elementType="Cl" formalCharge="-1" > xyzFract="0.5 0.0 0.0"/> > </atomArray> > </molecule> > </cml> > > > ___________________________ > > crystal2.html: > > <molecule> > <crystal> > <scalar dictRef="cml:cryst.a">9.4620</scalar> > <scalar dictRef="cml:cryst.b">8.3920</scalar> > <scalar dictRef="cml:cryst.c">5.2210</scalar> > <scalar dictRef="cml:cryst.alpha">90.0000</scalar> > <scalar dictRef="cml:cryst.beta">110.1800</scalar> > <scalar dictRef="cml:cryst.gamma">90.0000</scalar> > <symmetry spaceGroup="C 2/C" convention="gulp"/> > </crystal> > <atomArray> > <atom id="a1" elementType="Li" xFract="0.0000" > yFract="0.2747" zFract="0.2500"/> > <atom id="a2" elementType="Al" xFract="0.0000" > yFract="0.9067" zFract="0.2500"/> > <atom id="a3" elementType="Si" xFract="0.2941" > yFract="0.0935" zFract="0.2560"/> > <atom id="a4" elementType="O" xFract="0.1097" > yFract="0.0823" zFract="0.1406"/> > <atom id="a5" elementType="O" xFract="0.3647" > yFract="0.2671" zFract="0.3005"/> > <atom id="a6" elementType="O" xFract="0.3566" > yFract="0.9867" zFract="0.0583"/> > </atomArray> > </molecule> In this fragment the namespaced unit cell dictRef's might be a problem, but would like to check that... Do unit cell axes for all examples? More on this later this week... Egon -- CUBIC blog: http://chem-bla-ics.blogspot.com/ ------------------------------------------------------------------------- Using Tomcat but need to do more? Need to support web services, security? Get stuff done quickly with pre-integrated technology to make your job easier Download IBM WebSphere Application Server v.1.0.1 based on Apache Geronimo http://sel.as-us.falkag.net/sel?cmd=lnk&kid=120709&bid=263057&dat=121642 _______________________________________________ Jmol-users mailing list Jmol-users@lists.sourceforge.net https://lists.sourceforge.net/lists/listinfo/jmol-users
